GENERAL INFO

Title: 000068986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -252.722389996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1682 -0.6154 0.0945 1.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2534 -39.9164 -39.5336 1.2627 -2.4990 1.6360

JOB |

Energies

Energy Value Units
SCF Done: -252.722377748 Eh
Zero-point correction 0.173290 Eh
Thermal correction to Energy 0.181684 Eh
Thermal correction to Enthalpy 0.182628 Eh
Thermal correction to Gibbs Free Energy 0.142025 Eh
Sum of electronic and zero-point Energies -252.549088 Eh
Sum of electronic and thermal Energies -252.540694 Eh
Sum of electronic and thermal Enthalpies -252.539750 Eh
Sum of electronic and thermal Free Energies -252.580353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1902 -0.5642 -0.1323 1.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4010 -39.5909 -39.7483 -1.0668 -2.6527 -1.5482

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